ChemSpider 2D Image | p-Terphenyl-2',5'-diol | C18H14O2

p-Terphenyl-2',5'-diol

  • Molecular FormulaC18H14O2
  • Average mass262.303 Da
  • Monoisotopic mass262.099365 Da
  • ChemSpider ID65691

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1,1':4',1''-Terphenyl)-2',5'-diol
[1,1':4',1''-Terphenyl]-2',5'-diol [ACD/Index Name]
1,1':4',1''-Terphenyl-2',5'-diol [ACD/IUPAC Name]
1,1':4',1''-Terphenyl-2',5'-diol [German] [ACD/IUPAC Name]
1,1':4',1''-Terphényl-2',5'-diol [French] [ACD/IUPAC Name]
2,5-Diphenylhydroquinone
5422-91-3 [RN]
Hydroquinone, 2,5-diphenyl-
p-Terphenyl-2',5'-diol
1,1':4',1'-TERPHENYL]-2',5'-DIOL
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-61077 [DBID]
AIDS017773 [DBID]
AIDS-017773 [DBID]
NSC 10785 [DBID]
NSC10785 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 486.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.1±3.0 kJ/mol
    Flash Point: 235.1±23.3 °C
    Index of Refraction: 1.651
    Molar Refractivity: 79.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.44
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 521.31
    ACD/KOC (pH 5.5): 3065.47
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 520.50
    ACD/KOC (pH 7.4): 3060.69
    Polar Surface Area: 40 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 216.9±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-010  (Modified Grain method)
    Subcooled liquid VP: 1.39E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.782
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.511 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-013  atm-m3/mole
   Group Method:   5.11E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.774E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -10.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1105
   Biowin2 (Non-Linear Model)     :   0.9910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7763  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5584  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1588
   Biowin6 (MITI Non-Linear Model):   0.0673
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2887
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.85E-006 Pa (1.39E-008 mm Hg)
  Log Koa (Koawin est  ): 15.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62 
       Octanol/air (Koa) model:  634 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.5295 E-12 cm3/molecule-sec
      Half-Life =     0.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.454E+005
      Log Koc:  5.810 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.812 (BCF = 648.1)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.856E+009  hours   (7.732E+007 days)
    Half-Life from Model Lake : 2.024E+010  hours   (8.435E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000681        7.22         1000       
   Water     14.6            360          1000       
   Soil      79              720          1000       
   Sediment  6.37            3.24e+003    0          
     Persistence Time: 831 hr

    Click to predict properties on the Chemicalize site


    Advertisement